1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine

C23H26N8O+2 — CID 21028593

IUPAC1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine
SMILESCOc1ccc(Nc2ccc(Nc3ccc(/N=N/c4n(C)cc[n+]4C)cc3)cc2)[n+](C)n1
InChIInChI=1S/C23H24N8O/c1-29-15-16-30(2)23(29)27-26-20-11-9-18(10-12-20)24-17-5-7-19(8-6-17)25-21-13-14-22(32-4)28-31(21)3/h5-16H,1-4H3/p+2
InChIKeyQTRNPHJCEBNAFB-UHFFFAOYSA-P
MW430.52 g/mol
LogP3.98
Rot. Bonds7

About 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine

1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine (PubChem CID 21028593) has the molecular formula C23H26N8O+2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine
PubChem CID21028593
Molecular FormulaC23H26N8O+2
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine
SMILESCOc1ccc(Nc2ccc(Nc3ccc(/N=N/c4n(C)cc[n+]4C)cc3)cc2)[n+](C)n1
InChIInChI=1S/C23H24N8O/c1-29-15-16-30(2)23(29)27-26-20-11-9-18(10-12-20)24-17-5-7-19(8-6-17)25-21-13-14-22(32-4)28-31(21)3/h5-16H,1-4H3/p+2
InChIKeyQTRNPHJCEBNAFB-UHFFFAOYSA-P
XLogP3.98
TPSA83.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine (CID 21028593) is 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine is COc1ccc(Nc2ccc(Nc3ccc(/N=N/c4n(C)cc[n+]4C)cc3)cc2)[n+](C)n1.
What is the InChIKey of 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine?
The InChIKey is QTRNPHJCEBNAFB-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H24N8O/c1-29-15-16-30(2)23(29)27-26-20-11-9-18(10-12-20)24-17-5-7-19(8-6-17)25-21-13-14-22(32-4)28-31(21)3/h5-16H,1-4H3/p+2.
What are the key properties of 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine?
1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine has a molecular weight of 430.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 21028593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).